(1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine

C19H25ClN4O — CID 167214404

IUPAC(1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine
SMILESCC/C=C(C)/C=C(\NC)C1=Cc2nc(Cl)nc(N3CCOCC3)c2C1
InChIInChI=1S/C19H25ClN4O/c1-4-5-13(2)10-16(21-3)14-11-15-17(12-14)22-19(20)23-18(15)24-6-8-25-9-7-24/h5,10,12,21H,4,6-9,11H2,1-3H3/b13-5+,16-10-
InChIKeyWRLKHHXKWUOFBC-WGGZKOLHSA-N
MW360.89 g/mol
LogP3.37
Rot. Bonds5

About (1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine

(1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine (PubChem CID 167214404) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is (1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine
PubChem CID167214404
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name(1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine
SMILESCC/C=C(C)/C=C(\NC)C1=Cc2nc(Cl)nc(N3CCOCC3)c2C1
InChIInChI=1S/C19H25ClN4O/c1-4-5-13(2)10-16(21-3)14-11-15-17(12-14)22-19(20)23-18(15)24-6-8-25-9-7-24/h5,10,12,21H,4,6-9,11H2,1-3H3/b13-5+,16-10-
InChIKeyWRLKHHXKWUOFBC-WGGZKOLHSA-N
XLogP3.37
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine (CID 167214404) is (1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine is CC/C=C(C)/C=C(\NC)C1=Cc2nc(Cl)nc(N3CCOCC3)c2C1.
What is the InChIKey of (1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine?
The InChIKey is WRLKHHXKWUOFBC-WGGZKOLHSA-N. The full InChI is InChI=1S/C19H25ClN4O/c1-4-5-13(2)10-16(21-3)14-11-15-17(12-14)22-19(20)23-18(15)24-6-8-25-9-7-24/h5,10,12,21H,4,6-9,11H2,1-3H3/b13-5+,16-10-.
What are the key properties of (1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine?
(1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine has a molecular weight of 360.89 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine is sourced from PubChem (CID 167214404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).